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	hartrees
Energy at 0K	-271.401305
Energy at 298.15K	-271.410644
Nuclear repulsion energy	287.660399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3247	3133	6.65
2	A₁	3133	3023	9.11
3	A₁	3060	2953	44.37
4	A₁	1670	1612	0.25
5	A₁	1459	1408	1.00
6	A₁	1258	1214	3.14
7	A₁	1119	1080	0.43
8	A₁	953	920	2.01
9	A₁	902	871	6.68
10	A₁	784	757	1.63
11	A₁	750	724	50.38
12	A₁	428	413	4.11
13	A₂	3217	3105	0.00
14	A₂	1292	1247	0.00
15	A₂	1248	1205	0.00
16	A₂	1123	1083	0.00
17	A₂	928	896	0.00
18	A₂	914	882	0.00
19	A₂	718	693	0.00
20	A₂	451	436	0.00
21	B₁	3244	3131	16.40
22	B₁	3129	3019	34.64
23	B₁	1627	1570	7.82
24	B₁	1228	1185	1.98
25	B₁	1069	1031	0.60
26	B₁	1022	986	0.24
27	B₁	922	890	1.52
28	B₁	677	653	30.78
29	B₁	502	485	5.56
30	B₂	3219	3106	9.53
31	B₂	3131	3021	57.22
32	B₂	1333	1286	22.37
33	B₂	1260	1216	0.01
34	B₂	1180	1139	0.76
35	B₂	971	937	0.22
36	B₂	936	903	2.90
37	B₂	894	862	2.28
38	B₂	816	788	8.74
39	B₂	547	528	1.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.349
C2	0.000	1.120	0.274
C3	0.000	-1.120	0.274
C4	1.239	0.669	-0.519
C5	1.239	-0.669	-0.519
C6	-1.239	0.669	-0.519
C7	-1.239	-0.669	-0.519
H8	-0.906	0.000	1.975
H9	0.906	0.000	1.975
H10	0.000	2.161	0.618
H11	0.000	-2.161	0.618
H12	1.932	1.342	-1.025
H13	1.932	-1.342	-1.025
H14	-1.932	1.342	-1.025
H15	-1.932	-1.342	-1.025

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5525	1.5525	2.3402	2.3402	2.3402	2.3402	1.1009	1.1009	2.2820	2.2820	3.3428	3.3428	3.3428	3.3428
C2	1.5525		2.2391	1.5389	2.3161	1.5389	2.3161	2.2289	2.2289	1.0972	3.2990	2.3390	3.3881	2.3390	3.3881
C3	1.5525	2.2391		2.3161	1.5389	2.3161	1.5389	2.2289	2.2289	3.2990	1.0972	3.3881	2.3390	3.3881	2.3390
C4	2.3402	1.5389	2.3161		1.3382	2.4787	2.8168	3.3573	2.6039	2.2486	3.2925	1.0902	2.1861	3.2813	3.7892
C5	2.3402	2.3161	1.5389	1.3382		2.8168	2.4787	3.3573	2.6039	3.2925	2.2486	2.1861	1.0902	3.7892	3.2813
C6	2.3402	1.5389	2.3161	2.4787	2.8168		1.3382	2.6039	3.3573	2.2486	3.2925	3.2813	3.7892	1.0902	2.1861
C7	2.3402	2.3161	1.5389	2.8168	2.4787	1.3382		2.6039	3.3573	3.2925	2.2486	3.7892	3.2813	2.1861	1.0902
H8	1.1009	2.2289	2.2289	3.3573	3.3573	2.6039	2.6039		1.8120	2.7084	2.7084	4.3426	4.3426	3.4432	3.4432
H9	1.1009	2.2289	2.2289	2.6039	2.6039	3.3573	3.3573	1.8120		2.7084	2.7084	3.4432	3.4432	4.3426	4.3426
H10	2.2820	1.0972	3.2990	2.2486	3.2925	2.2486	3.2925	2.7084	2.7084		4.3230	2.6656	4.3249	2.6656	4.3249
H11	2.2820	3.2990	1.0972	3.2925	2.2486	3.2925	2.2486	2.7084	2.7084	4.3230		4.3249	2.6656	4.3249	2.6656
H12	3.3428	2.3390	3.3881	1.0902	2.1861	3.2813	3.7892	4.3426	3.4432	2.6656	4.3249		2.6833	3.8644	4.7047
H13	3.3428	3.3881	2.3390	2.1861	1.0902	3.7892	3.2813	4.3426	3.4432	4.3249	2.6656	2.6833		4.7047	3.8644
H14	3.3428	2.3390	3.3881	3.2813	3.7892	1.0902	2.1861	3.4432	4.3426	2.6656	4.3249	3.8644	4.7047		2.6833
H15	3.3428	3.3881	2.3390	3.7892	3.2813	2.1861	1.0902	3.4432	4.3426	4.3249	2.6656	4.7047	3.8644	2.6833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.398	C1	C2	C6	98.398
C1	C2	H10	117.888	C1	C3	C5	98.398
C1	C3	C7	98.398	C1	C3	H11	117.888
C2	C1	C3	92.292	C2	C1	H8	113.178
C2	C1	H9	113.178	C2	C4	C5	107.021
C2	C4	H12	124.789	C2	C6	C7	107.021
C2	C6	H14	124.789	C3	C1	H8	113.178
C3	C1	H9	113.178	C3	C5	C4	107.021
C3	C5	H13	124.789	C3	C7	C6	107.021
C3	C7	H15	124.789	C4	C2	C6	107.288
C4	C2	H10	116.071	C4	C5	H13	128.091
C5	C3	C7	107.288	C5	C3	H11	116.071
C5	C4	H12	128.091	C6	C2	H10	116.071
C6	C7	H15	128.091	C7	C3	H11	116.071
C7	C6	H14	128.091	H8	C1	H9	110.764

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.094
2	C	-0.102
3	C	-0.102
4	C	0.023
5	C	0.023
6	C	0.023
7	C	0.023
8	H	0.027
9	H	0.027
10	H	-0.014
11	H	-0.014
12	H	-0.002
13	H	-0.002
14	H	-0.002
15	H	-0.002

<r²>	152.505
(<r²>)^1/2	12.349

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)